S-[2-(dimethylamino)propyl] benzenecarbothioate

C12H17NOS — CID 121014742

IUPACS-[2-(dimethylamino)propyl] benzenecarbothioate
SMILESCC(CSC(=O)c1ccccc1)N(C)C
InChIInChI=1S/C12H17NOS/c1-10(13(2)3)9-15-12(14)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyKCAOZPYZEVYQTC-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.51
Rot. Bonds4

About S-[2-(dimethylamino)propyl] benzenecarbothioate

S-[2-(dimethylamino)propyl] benzenecarbothioate (PubChem CID 121014742) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is S-[2-(dimethylamino)propyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-(dimethylamino)propyl] benzenecarbothioate
PubChem CID121014742
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameS-[2-(dimethylamino)propyl] benzenecarbothioate
SMILESCC(CSC(=O)c1ccccc1)N(C)C
InChIInChI=1S/C12H17NOS/c1-10(13(2)3)9-15-12(14)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyKCAOZPYZEVYQTC-UHFFFAOYSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(3-methylbutyl) benzenecarbothioate
CID 23432719
S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate
CID 54671682
S-decyl benzenecarbothioate
CID 11616108
benzoylsulfanylmethyl(dimethyl)azanium chloride
CID 171371334
2-[ethyl(methyl)amino]-1-phenylpropan-1-one
CID 43794825
2-[methyl(pentan-3-yl)amino]-1-phenylpropan-1-one
CID 43796822
(2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid
CID 54176724
S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate
CID 143667740
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-1-phenylbutan-1-one
CID 112662034
(2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid
CID 126726084
benzoyl(methyl)carbamic acid;hydrochloride
CID 70634624
N,N-dimethylmethanamine;1-phenylpropan-1-one
CID 174454319

Frequently Asked Questions

What is the IUPAC name of S-[2-(dimethylamino)propyl] benzenecarbothioate?
The IUPAC name of S-[2-(dimethylamino)propyl] benzenecarbothioate (CID 121014742) is S-[2-(dimethylamino)propyl] benzenecarbothioate.
What is the SMILES notation for S-[2-(dimethylamino)propyl] benzenecarbothioate?
The canonical SMILES for S-[2-(dimethylamino)propyl] benzenecarbothioate is CC(CSC(=O)c1ccccc1)N(C)C.
What is the InChIKey of S-[2-(dimethylamino)propyl] benzenecarbothioate?
The InChIKey is KCAOZPYZEVYQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-10(13(2)3)9-15-12(14)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3.
What are the key properties of S-[2-(dimethylamino)propyl] benzenecarbothioate?
S-[2-(dimethylamino)propyl] benzenecarbothioate has a molecular weight of 223.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(dimethylamino)propyl] benzenecarbothioate is sourced from PubChem (CID 121014742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).