4-(dimethylamino)-3-ethenylbenzenethiol;ethane

C12H19NS — CID 145478997

IUPAC4-(dimethylamino)-3-ethenylbenzenethiol;ethane
SMILESC=Cc1cc(S)ccc1N(C)C.CC
InChIInChI=1S/C10H13NS.C2H6/c1-4-8-7-9(12)5-6-10(8)11(2)3;1-2/h4-7,12H,1H2,2-3H3;1-2H3
InChIKeyCWLORSSVWFSVTM-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.71
Rot. Bonds2

About 4-(dimethylamino)-3-ethenylbenzenethiol;ethane

4-(dimethylamino)-3-ethenylbenzenethiol;ethane (PubChem CID 145478997) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 4-(dimethylamino)-3-ethenylbenzenethiol;ethane.

Molecular Properties

Compound Name4-(dimethylamino)-3-ethenylbenzenethiol;ethane
PubChem CID145478997
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name4-(dimethylamino)-3-ethenylbenzenethiol;ethane
SMILESC=Cc1cc(S)ccc1N(C)C.CC
InChIInChI=1S/C10H13NS.C2H6/c1-4-8-7-9(12)5-6-10(8)11(2)3;1-2/h4-7,12H,1H2,2-3H3;1-2H3
InChIKeyCWLORSSVWFSVTM-UHFFFAOYSA-N
XLogP3.71
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-ethenyl-N,N-dimethylaniline
CID 143235220
2-ethenyl-N,N-dimethyl-4-(2,3,3-trimethylbutan-2-yl)aniline
CID 145244021
CID 170763162
CID 170763162
4-chloro-3-(dimethylamino)benzenethiol
CID 130120559
6-bromo-3-ethenyl-N,N-dimethylnaphthalen-2-amine
CID 59266361
2-ethenyl-5-methoxy-N,N-dimethylaniline
CID 170076614
4-(dimethylamino)-5-ethenyl-2-fluorobenzaldehyde
CID 145002079
3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine
CID 177117108
2-ethenyl-N,N-dimethyl-5-pyridin-4-ylaniline
CID 145142376
CID 174992071
CID 174992071
4-ethenyl-1-N,1-N-dimethylbenzene-1,3-diamine
CID 154137227
2,3-bis(ethenyl)naphthalene;ethane
CID 142152066

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-ethenylbenzenethiol;ethane?
The IUPAC name of 4-(dimethylamino)-3-ethenylbenzenethiol;ethane (CID 145478997) is 4-(dimethylamino)-3-ethenylbenzenethiol;ethane.
What is the SMILES notation for 4-(dimethylamino)-3-ethenylbenzenethiol;ethane?
The canonical SMILES for 4-(dimethylamino)-3-ethenylbenzenethiol;ethane is C=Cc1cc(S)ccc1N(C)C.CC.
What is the InChIKey of 4-(dimethylamino)-3-ethenylbenzenethiol;ethane?
The InChIKey is CWLORSSVWFSVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS.C2H6/c1-4-8-7-9(12)5-6-10(8)11(2)3;1-2/h4-7,12H,1H2,2-3H3;1-2H3.
What are the key properties of 4-(dimethylamino)-3-ethenylbenzenethiol;ethane?
4-(dimethylamino)-3-ethenylbenzenethiol;ethane has a molecular weight of 209.36 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-ethenylbenzenethiol;ethane is sourced from PubChem (CID 145478997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).