tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate

C11H21NO2S — CID 97052799

IUPACtert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCCS1
InChIInChI=1S/C11H21NO2S/c1-11(2,3)14-10(13)12-8-9-6-4-5-7-15-9/h9H,4-8H2,1-3H3,(H,12,13)/t9-/m1/s1
InChIKeyYPNLOKNUKNZSGT-SECBINFHSA-N
MW231.36 g/mol
LogP2.80
Rot. Bonds2

About tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate

tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate (PubChem CID 97052799) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate
PubChem CID97052799
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Nametert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCCS1
InChIInChI=1S/C11H21NO2S/c1-11(2,3)14-10(13)12-8-9-6-4-5-7-15-9/h9H,4-8H2,1-3H3,(H,12,13)/t9-/m1/s1
InChIKeyYPNLOKNUKNZSGT-SECBINFHSA-N
XLogP2.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-(cyclobutylmethyl)carbamate
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tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
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tert-butyl N-[3-(thiolan-2-ylmethylamino)cyclopentyl]carbamate
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acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
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CID 80612943
tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 103759699
2-(cyclopropylmethylamino)-N-(thian-2-ylmethyl)acetamide
CID 80600083
tert-butyl N-(aziridin-2-ylmethyl)carbamate
CID 87499538
tert-butyl N-(2,3-dihydrothiophen-2-ylmethyl)carbamate
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3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
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methyl 2-(thian-2-ylmethylamino)acetate
CID 80600319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate (CID 97052799) is tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCCCS1.
What is the InChIKey of tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate?
The InChIKey is YPNLOKNUKNZSGT-SECBINFHSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-11(2,3)14-10(13)12-8-9-6-4-5-7-15-9/h9H,4-8H2,1-3H3,(H,12,13)/t9-/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate?
tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate has a molecular weight of 231.36 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate is sourced from PubChem (CID 97052799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).