4,5-dimethyl-2-methylidenehexane-1-thiol

C9H18S — CID 130432212

IUPAC4,5-dimethyl-2-methylidenehexane-1-thiol
SMILESC=C(CS)CC(C)C(C)C
InChIInChI=1S/C9H18S/c1-7(2)9(4)5-8(3)6-10/h7,9-10H,3,5-6H2,1-2,4H3
InChIKeyHOMSREWTSOWQBR-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.15
Rot. Bonds4

About 4,5-dimethyl-2-methylidenehexane-1-thiol

4,5-dimethyl-2-methylidenehexane-1-thiol (PubChem CID 130432212) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 4,5-dimethyl-2-methylidenehexane-1-thiol.

Molecular Properties

Compound Name4,5-dimethyl-2-methylidenehexane-1-thiol
PubChem CID130432212
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name4,5-dimethyl-2-methylidenehexane-1-thiol
SMILESC=C(CS)CC(C)C(C)C
InChIInChI=1S/C9H18S/c1-7(2)9(4)5-8(3)6-10/h7,9-10H,3,5-6H2,1-2,4H3
InChIKeyHOMSREWTSOWQBR-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Octene-1-thiol, 3,7-dimethyl-
CID 13537624
(2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol
CID 163638496
(6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol
CID 171109145
3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
1-(2-Methylenecyclohexyl)butane-1-thiol
CID 11217648
2-Butyl-4-pentenethiol
CID 129783071
1-Cyclohexyl-3-methyl-3-butene-1-thiol
CID 24973560
3,4-Bis(ethenyl)hexane-2,5-dithiol
CID 20581910
2,4-Dimethylhex-1-ene-1-thiol
CID 59877406
2,3-Dimethylhex-5-ene-1-thiol
CID 88878108
2,9-Dimethyldec-9-ene-1-thiol
CID 89093677
(Z)-3,4,6-trimethyl-1-methylsulfanylhept-1-ene
CID 89223127

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-methylidenehexane-1-thiol?
The IUPAC name of 4,5-dimethyl-2-methylidenehexane-1-thiol (CID 130432212) is 4,5-dimethyl-2-methylidenehexane-1-thiol.
What is the SMILES notation for 4,5-dimethyl-2-methylidenehexane-1-thiol?
The canonical SMILES for 4,5-dimethyl-2-methylidenehexane-1-thiol is C=C(CS)CC(C)C(C)C.
What is the InChIKey of 4,5-dimethyl-2-methylidenehexane-1-thiol?
The InChIKey is HOMSREWTSOWQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-7(2)9(4)5-8(3)6-10/h7,9-10H,3,5-6H2,1-2,4H3.
What are the key properties of 4,5-dimethyl-2-methylidenehexane-1-thiol?
4,5-dimethyl-2-methylidenehexane-1-thiol has a molecular weight of 158.31 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-methylidenehexane-1-thiol is sourced from PubChem (CID 130432212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).