(E)-1-chloro-5-methylsulfanylpent-1-en-3-yne

C6H7ClS — CID 131241325

IUPAC(E)-1-chloro-5-methylsulfanylpent-1-en-3-yne
SMILESCSCC#C/C=C/Cl
InChIInChI=1S/C6H7ClS/c1-8-6-4-2-3-5-7/h3,5H,6H2,1H3/b5-3+
InChIKeySPSYPNHZDPEYRV-HWKANZROSA-N
MW146.64 g/mol
LogP2.11
Rot. Bonds1

About (E)-1-chloro-5-methylsulfanylpent-1-en-3-yne

(E)-1-chloro-5-methylsulfanylpent-1-en-3-yne (PubChem CID 131241325) has the molecular formula C6H7ClS and a molecular weight of 146.64 g/mol. Its IUPAC name is (E)-1-chloro-5-methylsulfanylpent-1-en-3-yne.

Molecular Properties

Compound Name(E)-1-chloro-5-methylsulfanylpent-1-en-3-yne
PubChem CID131241325
Molecular FormulaC6H7ClS
Molecular Weight146.64 g/mol
Exact Mass146.00
IUPAC Name(E)-1-chloro-5-methylsulfanylpent-1-en-3-yne
SMILESCSCC#C/C=C/Cl
InChIInChI=1S/C6H7ClS/c1-8-6-4-2-3-5-7/h3,5H,6H2,1H3/b5-3+
InChIKeySPSYPNHZDPEYRV-HWKANZROSA-N
XLogP2.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.64
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-5-methylsulfanylpent-1-en-3-yne?
The IUPAC name of (E)-1-chloro-5-methylsulfanylpent-1-en-3-yne (CID 131241325) is (E)-1-chloro-5-methylsulfanylpent-1-en-3-yne.
What is the SMILES notation for (E)-1-chloro-5-methylsulfanylpent-1-en-3-yne?
The canonical SMILES for (E)-1-chloro-5-methylsulfanylpent-1-en-3-yne is CSCC#C/C=C/Cl.
What is the InChIKey of (E)-1-chloro-5-methylsulfanylpent-1-en-3-yne?
The InChIKey is SPSYPNHZDPEYRV-HWKANZROSA-N. The full InChI is InChI=1S/C6H7ClS/c1-8-6-4-2-3-5-7/h3,5H,6H2,1H3/b5-3+.
What are the key properties of (E)-1-chloro-5-methylsulfanylpent-1-en-3-yne?
(E)-1-chloro-5-methylsulfanylpent-1-en-3-yne has a molecular weight of 146.64 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-5-methylsulfanylpent-1-en-3-yne is sourced from PubChem (CID 131241325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).