3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol

C14H24S — CID 89228152

IUPAC3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol
SMILESCC[C@H](C)CCCC1=CCC(S)C=C1C
InChIInChI=1S/C14H24S/c1-4-11(2)6-5-7-13-8-9-14(15)10-12(13)3/h8,10-11,14-15H,4-7,9H2,1-3H3/t11-,14?/m0/s1
InChIKeyBAOFOBMPDMCUBQ-ZSOXZCCMSA-N
MW224.41 g/mol
LogP4.78
Rot. Bonds5

About 3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol

3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol (PubChem CID 89228152) has the molecular formula C14H24S and a molecular weight of 224.41 g/mol. Its IUPAC name is 3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol
PubChem CID89228152
Molecular FormulaC14H24S
Molecular Weight224.41 g/mol
Exact Mass224.16
IUPAC Name3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol
SMILESCC[C@H](C)CCCC1=CCC(S)C=C1C
InChIInChI=1S/C14H24S/c1-4-11(2)6-5-7-13-8-9-14(15)10-12(13)3/h8,10-11,14-15H,4-7,9H2,1-3H3/t11-,14?/m0/s1
InChIKeyBAOFOBMPDMCUBQ-ZSOXZCCMSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.41
LogP ≤ 54.78
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

1,3,5-tris(4-methylhexyl)benzene
CID 101071559
1,4-bis(4-methylhexyl)benzene
CID 145016441
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CID 42626759
2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene
CID 146761415
1-methyl-2-(4-methylhexyl)benzene
CID 123235312
2-methyl-4-(7-methylnonyl)-2H-furan-5-one
CID 73240313
7-methylnonylcyclopropane
CID 123906260
1,5,5-trimethyl-4-(3-methylpentyl)cyclopentene
CID 91102839
4-(6-butyl-3-methylcyclohexa-1,5-dien-1-yl)butan-2-ol
CID 70837510
N,N-dimethylmethanamine;3-methylheptane
CID 143169890
butane;3-methyloctane;1,4-xylene
CID 144940276
5-methylheptylbenzene
CID 564254

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol?
The IUPAC name of 3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol (CID 89228152) is 3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol is CC[C@H](C)CCCC1=CCC(S)C=C1C.
What is the InChIKey of 3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol?
The InChIKey is BAOFOBMPDMCUBQ-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H24S/c1-4-11(2)6-5-7-13-8-9-14(15)10-12(13)3/h8,10-11,14-15H,4-7,9H2,1-3H3/t11-,14?/m0/s1.
What are the key properties of 3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol?
3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol has a molecular weight of 224.41 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4S)-4-methylhexyl]cyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 89228152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).