tert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate

C10H20ClNO3S — CID 15035854

IUPACtert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(O)CCl
InChIInChI=1S/C10H20ClNO3S/c1-10(2,3)15-9(14)12-4-5-16-7-8(13)6-11/h8,13H,4-7H2,1-3H3,(H,12,14)
InChIKeyLFTNGLIVHOVMSS-UHFFFAOYSA-N
MW269.79 g/mol
LogP1.84
Rot. Bonds6

About tert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate

tert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate (PubChem CID 15035854) has the molecular formula C10H20ClNO3S and a molecular weight of 269.79 g/mol. Its IUPAC name is tert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate
PubChem CID15035854
Molecular FormulaC10H20ClNO3S
Molecular Weight269.79 g/mol
Exact Mass269.09
IUPAC Nametert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(O)CCl
InChIInChI=1S/C10H20ClNO3S/c1-10(2,3)15-9(14)12-4-5-16-7-8(13)6-11/h8,13H,4-7H2,1-3H3,(H,12,14)
InChIKeyLFTNGLIVHOVMSS-UHFFFAOYSA-N
XLogP1.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.79
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-[(3R)-3,4-dihydroxybutyl]carbamate
CID 10330583
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
tert-butyl N-[(4S)-4,5-dihydroxypentyl]carbamate
CID 89422751
tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558363
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
tert-butyl N-(4-chloro-3-oxobutyl)carbamate
CID 104700691
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate
CID 86645530
tert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate
CID 58676253
tert-butyl N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558140
tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate
CID 123740502

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate (CID 15035854) is tert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSCC(O)CCl.
What is the InChIKey of tert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate?
The InChIKey is LFTNGLIVHOVMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO3S/c1-10(2,3)15-9(14)12-4-5-16-7-8(13)6-11/h8,13H,4-7H2,1-3H3,(H,12,14).
What are the key properties of tert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate?
tert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate has a molecular weight of 269.79 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate is sourced from PubChem (CID 15035854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).