tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate

C9H18ClNO3S — CID 123740502

IUPACtert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(S)C(O)CCl
InChIInChI=1S/C9H18ClNO3S/c1-9(2,3)14-8(13)11-5-7(15)6(12)4-10/h6-7,12,15H,4-5H2,1-3H3,(H,11,13)
InChIKeyORPPEFGJNZJJFH-UHFFFAOYSA-N
MW255.77 g/mol
LogP1.41
Rot. Bonds4

About tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate

tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate (PubChem CID 123740502) has the molecular formula C9H18ClNO3S and a molecular weight of 255.77 g/mol. Its IUPAC name is tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate
PubChem CID123740502
Molecular FormulaC9H18ClNO3S
Molecular Weight255.77 g/mol
Exact Mass255.07
IUPAC Nametert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(S)C(O)CCl
InChIInChI=1S/C9H18ClNO3S/c1-9(2,3)14-8(13)11-5-7(15)6(12)4-10/h6-7,12,15H,4-5H2,1-3H3,(H,11,13)
InChIKeyORPPEFGJNZJJFH-UHFFFAOYSA-N
XLogP1.41
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
CID 155160397
2-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanedioic acid
CID 119053739
tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate
CID 11368909
tert-butyl N-[(2R)-2-ethyl-3-hydroxypentyl]carbamate
CID 91490208
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
methyl (2S,3R)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130935701
tert-butyl N-[(1R)-3-chloro-1-cyclopropyl-2-hydroxypropyl]carbamate
CID 118216477
tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate
CID 91269741
tert-butyl N-(3-amino-2-iodopropyl)carbamate
CID 118190466
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate?
The IUPAC name of tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate (CID 123740502) is tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate?
The canonical SMILES for tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate is CC(C)(C)OC(=O)NCC(S)C(O)CCl.
What is the InChIKey of tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate?
The InChIKey is ORPPEFGJNZJJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO3S/c1-9(2,3)14-8(13)11-5-7(15)6(12)4-10/h6-7,12,15H,4-5H2,1-3H3,(H,11,13).
What are the key properties of tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate?
tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate has a molecular weight of 255.77 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate is sourced from PubChem (CID 123740502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).