[(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid

C12H19NO3S — CID 69078580

IUPAC[(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid
SMILESCCCC[C@H](O)[C@@H](Cc1ccsc1)NC(=O)O
InChIInChI=1S/C12H19NO3S/c1-2-3-4-11(14)10(13-12(15)16)7-9-5-6-17-8-9/h5-6,8,10-11,13-14H,2-4,7H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyDUASQXRRZSHDMU-MNOVXSKESA-N
MW257.35 g/mol
LogP2.48
Rot. Bonds7

About [(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid

[(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid (PubChem CID 69078580) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is [(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid
PubChem CID69078580
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name[(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid
SMILESCCCC[C@H](O)[C@@H](Cc1ccsc1)NC(=O)O
InChIInChI=1S/C12H19NO3S/c1-2-3-4-11(14)10(13-12(15)16)7-9-5-6-17-8-9/h5-6,8,10-11,13-14H,2-4,7H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyDUASQXRRZSHDMU-MNOVXSKESA-N
XLogP2.48
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid?
The IUPAC name of [(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid (CID 69078580) is [(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid.
What is the SMILES notation for [(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid?
The canonical SMILES for [(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid is CCCC[C@H](O)[C@@H](Cc1ccsc1)NC(=O)O.
What is the InChIKey of [(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid?
The InChIKey is DUASQXRRZSHDMU-MNOVXSKESA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-3-4-11(14)10(13-12(15)16)7-9-5-6-17-8-9/h5-6,8,10-11,13-14H,2-4,7H2,1H3,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of [(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid?
[(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid has a molecular weight of 257.35 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid is sourced from PubChem (CID 69078580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).