tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate

C10H21NO3S2 — CID 130826642

IUPACtert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate
SMILESCS(=O)CC[C@@H](CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H21NO3S2/c1-10(2,3)14-9(12)11-8(7-15)5-6-16(4)13/h8,15H,5-7H2,1-4H3,(H,11,12)/t8-,16?/m0/s1
InChIKeyKQVKBDKZJVFQQB-UOCSPZAXSA-N
MW267.42 g/mol
LogP1.58
Rot. Bonds5

About tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate (PubChem CID 130826642) has the molecular formula C10H21NO3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate
PubChem CID130826642
Molecular FormulaC10H21NO3S2
Molecular Weight267.42 g/mol
Exact Mass267.10
IUPAC Nametert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate
SMILESCS(=O)CC[C@@H](CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H21NO3S2/c1-10(2,3)14-9(12)11-8(7-15)5-6-16(4)13/h8,15H,5-7H2,1-4H3,(H,11,12)/t8-,16?/m0/s1
InChIKeyKQVKBDKZJVFQQB-UOCSPZAXSA-N
XLogP1.58
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid
CID 12919688
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate
CID 88622275
tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate
CID 88898467
(1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate
CID 162390279
tert-butyl N-[(2R)-3-methyl-1-sulfanylbutan-2-yl]carbamate
CID 87477260
tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate
CID 87063359
tert-butyl N-(4-methylsulfinylbutyl)carbamate
CID 176958656
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
tert-butyl N-[(2S)-1-fluoro-4-hydroxybutan-2-yl]carbamate
CID 93002503
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfinylpropanoate
CID 10912419
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate (CID 130826642) is tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate is CS(=O)CC[C@@H](CS)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate?
The InChIKey is KQVKBDKZJVFQQB-UOCSPZAXSA-N. The full InChI is InChI=1S/C10H21NO3S2/c1-10(2,3)14-9(12)11-8(7-15)5-6-16(4)13/h8,15H,5-7H2,1-4H3,(H,11,12)/t8-,16?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate has a molecular weight of 267.42 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 130826642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).