7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole

C26H20S — CID 170269188

IUPAC7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole
SMILESCC#Cc1c2cc(C)c(/C=C\C)cc2c(C#CC)c2cc3sccc3cc12
InChIInChI=1S/C26H20S/c1-5-8-18-14-23-21(10-7-3)25-16-26-19(11-12-27-26)15-24(25)20(9-6-2)22(23)13-17(18)4/h5,8,11-16H,1-4H3/b8-5-
InChIKeyPHQWMSWPRQSKBV-YVMONPNESA-N
MW364.51 g/mol
LogP7.29
Rot. Bonds1

About 7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole

7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole (PubChem CID 170269188) has the molecular formula C26H20S and a molecular weight of 364.51 g/mol. Its IUPAC name is 7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole.

Molecular Properties

Compound Name7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole
PubChem CID170269188
Molecular FormulaC26H20S
Molecular Weight364.51 g/mol
Exact Mass364.13
IUPAC Name7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole
SMILESCC#Cc1c2cc(C)c(/C=C\C)cc2c(C#CC)c2cc3sccc3cc12
InChIInChI=1S/C26H20S/c1-5-8-18-14-23-21(10-7-3)25-16-26-19(11-12-27-26)15-24(25)20(9-6-2)22(23)13-17(18)4/h5,8,11-16H,1-4H3/b8-5-
InChIKeyPHQWMSWPRQSKBV-YVMONPNESA-N
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]silane
CID 59204158
3-methylthieno[3,2-f][1]benzothiole
CID 20824629
6,13-bis(prop-1-ynyl)pentacene
CID 15530601
1,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]benzene;ethane
CID 142173958
4-methyl-2-[(Z)-prop-1-enyl]-1-prop-1-ynylbenzene
CID 176574438
(E)-2-[2,5-dimethyl-4-[(E)-prop-1-enyl]phenyl]ethenol
CID 143980341
ethane;4-methyl-2-[(Z)-prop-1-enyl]-1-prop-1-ynylbenzene
CID 176574437
tri(butan-2-yl)-[2-(6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,16,19-nonaen-2-yl)ethynyl]silane
CID 122390718
7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene
CID 58410823
5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410946
1-methyl-4-[(E)-prop-1-enyl]-2-[(Z)-prop-1-enyl]benzene
CID 143856242
1-[6-methyl-7-[(Z)-prop-1-enyl]naphthalen-1-yl]ethyl formate
CID 144690906

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole?
The IUPAC name of 7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole (CID 170269188) is 7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole.
What is the SMILES notation for 7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole?
The canonical SMILES for 7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole is CC#Cc1c2cc(C)c(/C=C\C)cc2c(C#CC)c2cc3sccc3cc12.
What is the InChIKey of 7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole?
The InChIKey is PHQWMSWPRQSKBV-YVMONPNESA-N. The full InChI is InChI=1S/C26H20S/c1-5-8-18-14-23-21(10-7-3)25-16-26-19(11-12-27-26)15-24(25)20(9-6-2)22(23)13-17(18)4/h5,8,11-16H,1-4H3/b8-5-.
What are the key properties of 7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole?
7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole has a molecular weight of 364.51 g/mol, XLogP of 7.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-[(Z)-prop-1-enyl]-5,10-bis(prop-1-ynyl)naphtho[2,3-f][1]benzothiole is sourced from PubChem (CID 170269188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).