(E)-3-(3-methylphenyl)prop-2-enethioyl chloride

C10H9ClS — CID 22736701

IUPAC(E)-3-(3-methylphenyl)prop-2-enethioyl chloride
SMILESCc1cccc(/C=C/C(=S)Cl)c1
InChIInChI=1S/C10H9ClS/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3/b6-5+
InChIKeyIKEZNGYBURWXOJ-AATRIKPKSA-N
MW196.70 g/mol
LogP3.57
Rot. Bonds2

About (E)-3-(3-methylphenyl)prop-2-enethioyl chloride

(E)-3-(3-methylphenyl)prop-2-enethioyl chloride (PubChem CID 22736701) has the molecular formula C10H9ClS and a molecular weight of 196.70 g/mol. Its IUPAC name is (E)-3-(3-methylphenyl)prop-2-enethioyl chloride.

Molecular Properties

Compound Name(E)-3-(3-methylphenyl)prop-2-enethioyl chloride
PubChem CID22736701
Molecular FormulaC10H9ClS
Molecular Weight196.70 g/mol
Exact Mass196.01
IUPAC Name(E)-3-(3-methylphenyl)prop-2-enethioyl chloride
SMILESCc1cccc(/C=C/C(=S)Cl)c1
InChIInChI=1S/C10H9ClS/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3/b6-5+
InChIKeyIKEZNGYBURWXOJ-AATRIKPKSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.70
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[(E)-2-(3-methylphenyl)ethenyl]benzene
CID 12625550
3-[(Z)-2-(3-hydroxyphenyl)ethenyl]phenol;3-[(E)-2-(3-methylphenyl)ethenyl]phenol
CID 159541553
1,4-bis[2-(3-methylphenyl)ethenyl]benzene;1,4-bis[2-(4-methylphenyl)ethenyl]benzene
CID 158666268
ethane;1-methyl-3-[(Z)-prop-1-enyl]benzene
CID 163241794
(Z)-2-(3-methylphenyl)ethenamine
CID 142266989
1-[(1Z)-buta-1,3-dienyl]-3-methylbenzene
CID 129406214
ethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen
CID 142935175
(1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one
CID 155017580
N-[(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-ylidene]methanesulfonamide
CID 154719683
(E)-2-amino-4-(3-methylphenyl)but-3-enoic acid
CID 105444865
1-fluoro-4-[2-(3-methylphenyl)ethenyl]benzene
CID 91179639
4-[2-(3-methylphenyl)ethenyl]aniline
CID 59935146

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylphenyl)prop-2-enethioyl chloride?
The IUPAC name of (E)-3-(3-methylphenyl)prop-2-enethioyl chloride (CID 22736701) is (E)-3-(3-methylphenyl)prop-2-enethioyl chloride.
What is the SMILES notation for (E)-3-(3-methylphenyl)prop-2-enethioyl chloride?
The canonical SMILES for (E)-3-(3-methylphenyl)prop-2-enethioyl chloride is Cc1cccc(/C=C/C(=S)Cl)c1.
What is the InChIKey of (E)-3-(3-methylphenyl)prop-2-enethioyl chloride?
The InChIKey is IKEZNGYBURWXOJ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H9ClS/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3/b6-5+.
What are the key properties of (E)-3-(3-methylphenyl)prop-2-enethioyl chloride?
(E)-3-(3-methylphenyl)prop-2-enethioyl chloride has a molecular weight of 196.70 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylphenyl)prop-2-enethioyl chloride is sourced from PubChem (CID 22736701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).