3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol

C10H22S2 — CID 59184520

IUPAC3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol
SMILESC=CCS(C)(CCC)CCCS
InChIInChI=1S/C10H22S2/c1-4-8-12(3,9-5-2)10-6-7-11/h4,11H,1,5-10H2,2-3H3
InChIKeyDCLMJBAIKXIGRD-UHFFFAOYSA-N
MW206.42 g/mol
LogP3.34
Rot. Bonds7

About 3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol

3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol (PubChem CID 59184520) has the molecular formula C10H22S2 and a molecular weight of 206.42 g/mol. Its IUPAC name is 3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol.

Molecular Properties

Compound Name3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol
PubChem CID59184520
Molecular FormulaC10H22S2
Molecular Weight206.42 g/mol
Exact Mass206.12
IUPAC Name3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol
SMILESC=CCS(C)(CCC)CCCS
InChIInChI=1S/C10H22S2/c1-4-8-12(3,9-5-2)10-6-7-11/h4,11H,1,5-10H2,2-3H3
InChIKeyDCLMJBAIKXIGRD-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.42
LogP ≤ 53.34
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 3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol?
The IUPAC name of 3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol (CID 59184520) is 3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol.
What is the SMILES notation for 3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol?
The canonical SMILES for 3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol is C=CCS(C)(CCC)CCCS.
What is the InChIKey of 3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol?
The InChIKey is DCLMJBAIKXIGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S2/c1-4-8-12(3,9-5-2)10-6-7-11/h4,11H,1,5-10H2,2-3H3.
What are the key properties of 3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol?
3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol has a molecular weight of 206.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methyl-prop-2-enyl-propyl-λ4-sulfanyl)propane-1-thiol is sourced from PubChem (CID 59184520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).