6-methyl-3-methylideneheptane-1-thiol

C9H18S — CID 89360898

IUPAC6-methyl-3-methylideneheptane-1-thiol
SMILESC=C(CCS)CCC(C)C
InChIInChI=1S/C9H18S/c1-8(2)4-5-9(3)6-7-10/h8,10H,3-7H2,1-2H3
InChIKeyGVGHDBARBGHDTP-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.30
Rot. Bonds5

About 6-methyl-3-methylideneheptane-1-thiol

6-methyl-3-methylideneheptane-1-thiol (PubChem CID 89360898) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 6-methyl-3-methylideneheptane-1-thiol.

Molecular Properties

Compound Name6-methyl-3-methylideneheptane-1-thiol
PubChem CID89360898
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name6-methyl-3-methylideneheptane-1-thiol
SMILESC=C(CCS)CCC(C)C
InChIInChI=1S/C9H18S/c1-8(2)4-5-9(3)6-7-10/h8,10H,3-7H2,1-2H3
InChIKeyGVGHDBARBGHDTP-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-methylideneheptane-1-thiol?
The IUPAC name of 6-methyl-3-methylideneheptane-1-thiol (CID 89360898) is 6-methyl-3-methylideneheptane-1-thiol.
What is the SMILES notation for 6-methyl-3-methylideneheptane-1-thiol?
The canonical SMILES for 6-methyl-3-methylideneheptane-1-thiol is C=C(CCS)CCC(C)C.
What is the InChIKey of 6-methyl-3-methylideneheptane-1-thiol?
The InChIKey is GVGHDBARBGHDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-8(2)4-5-9(3)6-7-10/h8,10H,3-7H2,1-2H3.
What are the key properties of 6-methyl-3-methylideneheptane-1-thiol?
6-methyl-3-methylideneheptane-1-thiol has a molecular weight of 158.31 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylideneheptane-1-thiol is sourced from PubChem (CID 89360898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).