tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate

C11H21NO3S — CID 89204455

IUPACtert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)C(S)CO
InChIInChI=1S/C11H21NO3S/c1-5-6-8(9(16)7-13)12-10(14)15-11(2,3)4/h5,8-9,13,16H,1,6-7H2,2-4H3,(H,12,14)/t8-,9?/m0/s1
InChIKeyNHGMMGHXHZNVCG-IENPIDJESA-N
MW247.36 g/mol
LogP1.75
Rot. Bonds5

About tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate

tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate (PubChem CID 89204455) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate
PubChem CID89204455
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Nametert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)C(S)CO
InChIInChI=1S/C11H21NO3S/c1-5-6-8(9(16)7-13)12-10(14)15-11(2,3)4/h5,8-9,13,16H,1,6-7H2,2-4H3,(H,12,14)/t8-,9?/m0/s1
InChIKeyNHGMMGHXHZNVCG-IENPIDJESA-N
XLogP1.75
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 130420470
tert-butyl N-[(3S,4S)-4,5-dihydroxypent-1-en-3-yl]carbamate
CID 10878590
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylhex-5-en-2-yl]carbamate
CID 163276049
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 10539205
tert-butyl N-(4-hydroxyhept-6-en-2-yl)carbamate
CID 541819
tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate
CID 59396016
tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
CID 101373624

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate (CID 89204455) is tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate is C=CC[C@H](NC(=O)OC(C)(C)C)C(S)CO.
What is the InChIKey of tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate?
The InChIKey is NHGMMGHXHZNVCG-IENPIDJESA-N. The full InChI is InChI=1S/C11H21NO3S/c1-5-6-8(9(16)7-13)12-10(14)15-11(2,3)4/h5,8-9,13,16H,1,6-7H2,2-4H3,(H,12,14)/t8-,9?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate?
tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate has a molecular weight of 247.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate is sourced from PubChem (CID 89204455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).