(1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol

C7H14S2 — CID 146613128

IUPAC(1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol
SMILESCS(C)(C)/C=C/C=C\S
InChIInChI=1S/C7H14S2/c1-9(2,3)7-5-4-6-8/h4-8H,1-3H3/b6-4-,7-5+
InChIKeyXOBPVZACCUSRLE-XGXWUAJZSA-N
MW162.32 g/mol
LogP2.64
Rot. Bonds2

About (1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol

(1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol (PubChem CID 146613128) has the molecular formula C7H14S2 and a molecular weight of 162.32 g/mol. Its IUPAC name is (1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol
PubChem CID146613128
Molecular FormulaC7H14S2
Molecular Weight162.32 g/mol
Exact Mass162.05
IUPAC Name(1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol
SMILESCS(C)(C)/C=C/C=C\S
InChIInChI=1S/C7H14S2/c1-9(2,3)7-5-4-6-8/h4-8H,1-3H3/b6-4-,7-5+
InChIKeyXOBPVZACCUSRLE-XGXWUAJZSA-N
XLogP2.64
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol?
The IUPAC name of (1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol (CID 146613128) is (1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol is CS(C)(C)/C=C/C=C\S.
What is the InChIKey of (1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol?
The InChIKey is XOBPVZACCUSRLE-XGXWUAJZSA-N. The full InChI is InChI=1S/C7H14S2/c1-9(2,3)7-5-4-6-8/h4-8H,1-3H3/b6-4-,7-5+.
What are the key properties of (1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol?
(1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol has a molecular weight of 162.32 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-(trimethyl-λ4-sulfanyl)buta-1,3-diene-1-thiol is sourced from PubChem (CID 146613128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).