(3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane

C8H13ClS — CID 174092975

IUPAC(3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane
SMILESC=C/C=C\SC(C)[C@H](C)Cl
InChIInChI=1S/C8H13ClS/c1-4-5-6-10-8(3)7(2)9/h4-8H,1H2,2-3H3/b6-5-/t7-,8?/m0/s1
InChIKeyZXDCYHURVGJOOK-QKNTVEAZSA-N
MW176.71 g/mol
LogP3.44
Rot. Bonds4

About (3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane

(3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane (PubChem CID 174092975) has the molecular formula C8H13ClS and a molecular weight of 176.71 g/mol. Its IUPAC name is (3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane.

Molecular Properties

Compound Name(3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane
PubChem CID174092975
Molecular FormulaC8H13ClS
Molecular Weight176.71 g/mol
Exact Mass176.04
IUPAC Name(3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane
SMILESC=C/C=C\SC(C)[C@H](C)Cl
InChIInChI=1S/C8H13ClS/c1-4-5-6-10-8(3)7(2)9/h4-8H,1H2,2-3H3/b6-5-/t7-,8?/m0/s1
InChIKeyZXDCYHURVGJOOK-QKNTVEAZSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.71
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane?
The IUPAC name of (3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane (CID 174092975) is (3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane.
What is the SMILES notation for (3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane?
The canonical SMILES for (3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane is C=C/C=C\SC(C)[C@H](C)Cl.
What is the InChIKey of (3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane?
The InChIKey is ZXDCYHURVGJOOK-QKNTVEAZSA-N. The full InChI is InChI=1S/C8H13ClS/c1-4-5-6-10-8(3)7(2)9/h4-8H,1H2,2-3H3/b6-5-/t7-,8?/m0/s1.
What are the key properties of (3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane?
(3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane has a molecular weight of 176.71 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane is sourced from PubChem (CID 174092975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).