(4S)-4,5,6-trimethylhept-5-ene-1-thiol

C10H20S — CID 89079545

IUPAC(4S)-4,5,6-trimethylhept-5-ene-1-thiol
SMILESCC(C)=C(C)[C@@H](C)CCCS
InChIInChI=1S/C10H20S/c1-8(2)10(4)9(3)6-5-7-11/h9,11H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyHMFGTNXZUVJIMO-VIFPVBQESA-N
MW172.34 g/mol
LogP3.69
Rot. Bonds4

About (4S)-4,5,6-trimethylhept-5-ene-1-thiol

(4S)-4,5,6-trimethylhept-5-ene-1-thiol (PubChem CID 89079545) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is (4S)-4,5,6-trimethylhept-5-ene-1-thiol.

Molecular Properties

Compound Name(4S)-4,5,6-trimethylhept-5-ene-1-thiol
PubChem CID89079545
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Name(4S)-4,5,6-trimethylhept-5-ene-1-thiol
SMILESCC(C)=C(C)[C@@H](C)CCCS
InChIInChI=1S/C10H20S/c1-8(2)10(4)9(3)6-5-7-11/h9,11H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyHMFGTNXZUVJIMO-VIFPVBQESA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.34
LogP ≤ 53.69
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

2,3,4-trimethylhexadec-2-ene
CID 90705633
(2S)-2-methyl-5-sulfanylpentanamide
CID 173149777
3-methyl-6-sulfanylhexan-1-ol
CID 87063689
4-fluoropentane-1-thiol
CID 87282782
4-aminopentane-1-thiol;ethane
CID 142392337
5-methylhexane-1-thiol
CID 18699074
2,3,7-trimethyloct-1-ene
CID 123245102
10-methylundecane-1-thiol
CID 18538216
undecane-1,4,8,11-tetrathiol
CID 57041789
butane-1,1,4-trithiol
CID 90930217
5,9-dimethyl-11-sulfanylundecan-2-one
CID 121451514
2-[dimethoxy(methyl)silyl]-5-sulfanylpentan-1-ol
CID 175127070

Frequently Asked Questions

What is the IUPAC name of (4S)-4,5,6-trimethylhept-5-ene-1-thiol?
The IUPAC name of (4S)-4,5,6-trimethylhept-5-ene-1-thiol (CID 89079545) is (4S)-4,5,6-trimethylhept-5-ene-1-thiol.
What is the SMILES notation for (4S)-4,5,6-trimethylhept-5-ene-1-thiol?
The canonical SMILES for (4S)-4,5,6-trimethylhept-5-ene-1-thiol is CC(C)=C(C)[C@@H](C)CCCS.
What is the InChIKey of (4S)-4,5,6-trimethylhept-5-ene-1-thiol?
The InChIKey is HMFGTNXZUVJIMO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H20S/c1-8(2)10(4)9(3)6-5-7-11/h9,11H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of (4S)-4,5,6-trimethylhept-5-ene-1-thiol?
(4S)-4,5,6-trimethylhept-5-ene-1-thiol has a molecular weight of 172.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,5,6-trimethylhept-5-ene-1-thiol is sourced from PubChem (CID 89079545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).