(2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane

C7H13ClS — CID 163516095

IUPAC(2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane
SMILESC/C=C\SC(C)[C@H](C)Cl
InChIInChI=1S/C7H13ClS/c1-4-5-9-7(3)6(2)8/h4-7H,1-3H3/b5-4-/t6-,7?/m0/s1
InChIKeyDGWONLVFGRURDU-VVNONVHNSA-N
MW164.70 g/mol
LogP3.27
Rot. Bonds3

About (2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane

(2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane (PubChem CID 163516095) has the molecular formula C7H13ClS and a molecular weight of 164.70 g/mol. Its IUPAC name is (2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane.

Molecular Properties

Compound Name(2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane
PubChem CID163516095
Molecular FormulaC7H13ClS
Molecular Weight164.70 g/mol
Exact Mass164.04
IUPAC Name(2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane
SMILESC/C=C\SC(C)[C@H](C)Cl
InChIInChI=1S/C7H13ClS/c1-4-5-9-7(3)6(2)8/h4-7H,1-3H3/b5-4-/t6-,7?/m0/s1
InChIKeyDGWONLVFGRURDU-VVNONVHNSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.70
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane?
The IUPAC name of (2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane (CID 163516095) is (2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane.
What is the SMILES notation for (2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane?
The canonical SMILES for (2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane is C/C=C\SC(C)[C@H](C)Cl.
What is the InChIKey of (2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane?
The InChIKey is DGWONLVFGRURDU-VVNONVHNSA-N. The full InChI is InChI=1S/C7H13ClS/c1-4-5-9-7(3)6(2)8/h4-7H,1-3H3/b5-4-/t6-,7?/m0/s1.
What are the key properties of (2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane?
(2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane has a molecular weight of 164.70 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-3-[(Z)-prop-1-enyl]sulfanylbutane is sourced from PubChem (CID 163516095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).