chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene

C39H46Cl4S4 — CID 158868577

IUPACchloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene
SMILESCCc1cccs1.CCl.CCl.CCl.CCl.Cc1cc2ccccc2s1.Cc1ccc(-c2cccs2)s1.Cc1ccc2ccccc2c1
InChIInChI=1S/C11H10.C9H8S2.C9H8S.C6H8S.4CH3Cl/c1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-4-5-9(11-7)8-3-2-6-10-8;1-7-6-8-4-2-3-5-9(8)10-7;1-2-6-4-3-5-7-6;4*1-2/h2-8H,1H3;2-6H,1H3;2-6H,1H3;3-5H,2H2,1H3;4*1H3
InChIKeyJBOCIJOZRLOXIX-UHFFFAOYSA-N
MW784.88 g/mol
LogP15.87
Rot. Bonds2

About chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene

chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene (PubChem CID 158868577) has the molecular formula C39H46Cl4S4 and a molecular weight of 784.88 g/mol. Its IUPAC name is chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene.

Molecular Properties

Compound Namechloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene
PubChem CID158868577
Molecular FormulaC39H46Cl4S4
Molecular Weight784.88 g/mol
Exact Mass782.12
IUPAC Namechloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene
SMILESCCc1cccs1.CCl.CCl.CCl.CCl.Cc1cc2ccccc2s1.Cc1ccc(-c2cccs2)s1.Cc1ccc2ccccc2c1
InChIInChI=1S/C11H10.C9H8S2.C9H8S.C6H8S.4CH3Cl/c1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-4-5-9(11-7)8-3-2-6-10-8;1-7-6-8-4-2-3-5-9(8)10-7;1-2-6-4-3-5-7-6;4*1-2/h2-8H,1H3;2-6H,1H3;2-6H,1H3;3-5H,2H2,1H3;4*1H3
InChIKeyJBOCIJOZRLOXIX-UHFFFAOYSA-N
XLogP15.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.88
LogP ≤ 515.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Anthra[2,3-b:6,7-b']dithiophene
CID 15306149
3,10,14,21-Tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene
CID 10689358
Phenanthro[1,2-b:8,7-b']dithiophene
CID 102198612
1,1'-[4,8-Bis[5-(dodecylthio)-2-thienyl]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl]bis[1,1,1-trimethylstannane]
CID 139034053
21,26,31,32,33,34-Hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene
CID 10984460
21,25,30,31,32,33-Hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene
CID 11135278
14,15-Dipropyl-7,12,17,22-tetrathiaheptacyclo[14.10.0.02,13.03,11.04,8.018,26.021,25]hexacosa-1(16),2(13),3(11),4(8),5,9,14,18(26),19,21(25),23-undecaene
CID 11974263
14-Butyl-7,12,17,22-tetrathiaheptacyclo[14.10.0.02,13.03,11.04,8.018,26.021,25]hexacosa-1(16),2(13),3(11),4(8),5,9,14,18(26),19,21(25),23-undecaene
CID 12194158
16,17,26,27-Tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene
CID 134972858
7,17-Dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene
CID 11536607
1,8-Bis(2,2'-bithiophene-5-yl)naphthalene
CID 14929391
2-Hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene
CID 22245424

Frequently Asked Questions

What is the IUPAC name of chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene?
The IUPAC name of chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene (CID 158868577) is chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene.
What is the SMILES notation for chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene?
The canonical SMILES for chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene is CCc1cccs1.CCl.CCl.CCl.CCl.Cc1cc2ccccc2s1.Cc1ccc(-c2cccs2)s1.Cc1ccc2ccccc2c1.
What is the InChIKey of chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene?
The InChIKey is JBOCIJOZRLOXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10.C9H8S2.C9H8S.C6H8S.4CH3Cl/c1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-4-5-9(11-7)8-3-2-6-10-8;1-7-6-8-4-2-3-5-9(8)10-7;1-2-6-4-3-5-7-6;4*1-2/h2-8H,1H3;2-6H,1H3;2-6H,1H3;3-5H,2H2,1H3;4*1H3.
What are the key properties of chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene?
chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene has a molecular weight of 784.88 g/mol, XLogP of 15.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene is sourced from PubChem (CID 158868577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).