butane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene

C31H42S — CID 143817650

IUPACbutane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccc(C)cc1.C=C(c1ccccc1C)c1ccccc1S.CC.CCCC
InChIInChI=1S/C15H14S.C10H12.C4H10.C2H6/c1-11-7-3-4-8-13(11)12(2)14-9-5-6-10-15(14)16;1-8(2)10-6-4-9(3)5-7-10;1-3-4-2;1-2/h3-10,16H,2H2,1H3;4-7H,1H2,2-3H3;3-4H2,1-2H3;1-2H3
InChIKeyOMMBNDVJXCMDSN-UHFFFAOYSA-N
MW446.74 g/mol
LogP10.21
Rot. Bonds4

About butane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene

butane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene (PubChem CID 143817650) has the molecular formula C31H42S and a molecular weight of 446.74 g/mol. Its IUPAC name is butane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Namebutane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene
PubChem CID143817650
Molecular FormulaC31H42S
Molecular Weight446.74 g/mol
Exact Mass446.30
IUPAC Namebutane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccc(C)cc1.C=C(c1ccccc1C)c1ccccc1S.CC.CCCC
InChIInChI=1S/C15H14S.C10H12.C4H10.C2H6/c1-11-7-3-4-8-13(11)12(2)14-9-5-6-10-15(14)16;1-8(2)10-6-4-9(3)5-7-10;1-3-4-2;1-2/h3-10,16H,2H2,1H3;4-7H,1H2,2-3H3;3-4H2,1-2H3;1-2H3
InChIKeyOMMBNDVJXCMDSN-UHFFFAOYSA-N
XLogP10.21
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.74
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(prop-1-en-2-yl)benzene;1,4-xylene
CID 143494216
1-[1-(2-ethylphenyl)ethenyl]-2,4-dimethylbenzene
CID 54132203
ethene;1-methyl-2-prop-1-en-2-ylbenzene
CID 142947701
ethane;methoxymethane;prop-1-en-2-ylbenzene
CID 160714954
cyclobutane;ethane;1-methyl-4-prop-1-en-2-ylbenzene
CID 177043562
1-methoxy-4-[1-(2-methylphenyl)ethenyl]benzene
CID 25187424
1-methyl-4-(4-prop-1-en-2-ylphenyl)benzene
CID 20594776
1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene
CID 171512007
(2-methylphenyl)-(4-methylphenyl)methanone
CID 6613295
(2-methylphenyl)-(4-methylphenyl)methanethione
CID 54442832
1,4-bis[1-(4-methylphenyl)ethenyl]benzene;ethane
CID 123373957
ethane;tris(prop-1-en-2-ylbenzene)
CID 161299444

Frequently Asked Questions

What is the IUPAC name of butane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene?
The IUPAC name of butane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene (CID 143817650) is butane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene.
What is the SMILES notation for butane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene?
The canonical SMILES for butane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene is C=C(C)c1ccc(C)cc1.C=C(c1ccccc1C)c1ccccc1S.CC.CCCC.
What is the InChIKey of butane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene?
The InChIKey is OMMBNDVJXCMDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14S.C10H12.C4H10.C2H6/c1-11-7-3-4-8-13(11)12(2)14-9-5-6-10-15(14)16;1-8(2)10-6-4-9(3)5-7-10;1-3-4-2;1-2/h3-10,16H,2H2,1H3;4-7H,1H2,2-3H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene?
butane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene has a molecular weight of 446.74 g/mol, XLogP of 10.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene is sourced from PubChem (CID 143817650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).