3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol

C10H18OS — CID 123900011

IUPAC3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol
SMILESCC(C)=CC=CC(C)(S)CCO
InChIInChI=1S/C10H18OS/c1-9(2)5-4-6-10(3,12)7-8-11/h4-6,11-12H,7-8H2,1-3H3
InChIKeyVXRSUOYVYVZKBR-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.58
Rot. Bonds4

About 3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol

3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol (PubChem CID 123900011) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol.

Molecular Properties

Compound Name3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol
PubChem CID123900011
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol
SMILESCC(C)=CC=CC(C)(S)CCO
InChIInChI=1S/C10H18OS/c1-9(2)5-4-6-10(3,12)7-8-11/h4-6,11-12H,7-8H2,1-3H3
InChIKeyVXRSUOYVYVZKBR-UHFFFAOYSA-N
XLogP2.58
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol?
The IUPAC name of 3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol (CID 123900011) is 3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol.
What is the SMILES notation for 3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol?
The canonical SMILES for 3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol is CC(C)=CC=CC(C)(S)CCO.
What is the InChIKey of 3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol?
The InChIKey is VXRSUOYVYVZKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-9(2)5-4-6-10(3,12)7-8-11/h4-6,11-12H,7-8H2,1-3H3.
What are the key properties of 3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol?
3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol has a molecular weight of 186.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol is sourced from PubChem (CID 123900011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).