2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol

C10H20S2 — CID 123354815

IUPAC2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol
SMILESC=CC(CC(C)C)C(CS)CS
InChIInChI=1S/C10H20S2/c1-4-9(5-8(2)3)10(6-11)7-12/h4,8-12H,1,5-7H2,2-3H3
InChIKeyAMDQNQZUQQTHDN-UHFFFAOYSA-N
MW204.40 g/mol
LogP3.31
Rot. Bonds6

About 2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol

2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol (PubChem CID 123354815) has the molecular formula C10H20S2 and a molecular weight of 204.40 g/mol. Its IUPAC name is 2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol.

Molecular Properties

Compound Name2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol
PubChem CID123354815
Molecular FormulaC10H20S2
Molecular Weight204.40 g/mol
Exact Mass204.10
IUPAC Name2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol
SMILESC=CC(CC(C)C)C(CS)CS
InChIInChI=1S/C10H20S2/c1-4-9(5-8(2)3)10(6-11)7-12/h4,8-12H,1,5-7H2,2-3H3
InChIKeyAMDQNQZUQQTHDN-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol?
The IUPAC name of 2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol (CID 123354815) is 2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol.
What is the SMILES notation for 2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol?
The canonical SMILES for 2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol is C=CC(CC(C)C)C(CS)CS.
What is the InChIKey of 2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol?
The InChIKey is AMDQNQZUQQTHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S2/c1-4-9(5-8(2)3)10(6-11)7-12/h4,8-12H,1,5-7H2,2-3H3.
What are the key properties of 2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol?
2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol has a molecular weight of 204.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhex-1-en-3-yl)propane-1,3-dithiol is sourced from PubChem (CID 123354815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).