(4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate

C15H23NO2S — CID 102598447

IUPAC(4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate
SMILESCc1ccc(SCOC(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C15H23NO2S/c1-11(2)16(12(3)4)15(17)18-10-19-14-8-6-13(5)7-9-14/h6-9,11-12H,10H2,1-5H3
InChIKeyGWFOGFSSAOVHCP-UHFFFAOYSA-N
MW281.42 g/mol
LogP4.30
Rot. Bonds5

About (4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate

(4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate (PubChem CID 102598447) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is (4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name(4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate
PubChem CID102598447
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name(4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate
SMILESCc1ccc(SCOC(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C15H23NO2S/c1-11(2)16(12(3)4)15(17)18-10-19-14-8-6-13(5)7-9-14/h6-9,11-12H,10H2,1-5H3
InChIKeyGWFOGFSSAOVHCP-UHFFFAOYSA-N
XLogP4.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate?
The IUPAC name of (4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate (CID 102598447) is (4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for (4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate?
The canonical SMILES for (4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate is Cc1ccc(SCOC(=O)N(C(C)C)C(C)C)cc1.
What is the InChIKey of (4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate?
The InChIKey is GWFOGFSSAOVHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11(2)16(12(3)4)15(17)18-10-19-14-8-6-13(5)7-9-14/h6-9,11-12H,10H2,1-5H3.
What are the key properties of (4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate?
(4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate has a molecular weight of 281.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 102598447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).