benzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate

C17H19NO3S — CID 70252349

IUPACbenzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate
SMILESO=C(NCCSc1ccc(CO)cc1)OCc1ccccc1
InChIInChI=1S/C17H19NO3S/c19-12-14-6-8-16(9-7-14)22-11-10-18-17(20)21-13-15-4-2-1-3-5-15/h1-9,19H,10-13H2,(H,18,20)
InChIKeyOQQHMHHYZCYHFC-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.20
Rot. Bonds7

About benzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate

benzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate (PubChem CID 70252349) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is benzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate
PubChem CID70252349
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namebenzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate
SMILESO=C(NCCSc1ccc(CO)cc1)OCc1ccccc1
InChIInChI=1S/C17H19NO3S/c19-12-14-6-8-16(9-7-14)22-11-10-18-17(20)21-13-15-4-2-1-3-5-15/h1-9,19H,10-13H2,(H,18,20)
InChIKeyOQQHMHHYZCYHFC-UHFFFAOYSA-N
XLogP3.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
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benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
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benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate (CID 70252349) is benzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate is O=C(NCCSc1ccc(CO)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate?
The InChIKey is OQQHMHHYZCYHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c19-12-14-6-8-16(9-7-14)22-11-10-18-17(20)21-13-15-4-2-1-3-5-15/h1-9,19H,10-13H2,(H,18,20).
What are the key properties of benzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate?
benzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate has a molecular weight of 317.41 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate is sourced from PubChem (CID 70252349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).