[3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid

C16H23NO4S — CID 67130320

IUPAC[3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid
SMILESO=C(O)NCCC(O)c1cccc(S(=O)CC2CCCC2)c1
InChIInChI=1S/C16H23NO4S/c18-15(8-9-17-16(19)20)13-6-3-7-14(10-13)22(21)11-12-4-1-2-5-12/h3,6-7,10,12,15,17-18H,1-2,4-5,8-9,11H2,(H,19,20)
InChIKeyXWCQEGZBYDKUAZ-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.68
Rot. Bonds7

About [3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid

[3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid (PubChem CID 67130320) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is [3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid.

Molecular Properties

Compound Name[3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid
PubChem CID67130320
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name[3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid
SMILESO=C(O)NCCC(O)c1cccc(S(=O)CC2CCCC2)c1
InChIInChI=1S/C16H23NO4S/c18-15(8-9-17-16(19)20)13-6-3-7-14(10-13)22(21)11-12-4-1-2-5-12/h3,6-7,10,12,15,17-18H,1-2,4-5,8-9,11H2,(H,19,20)
InChIKeyXWCQEGZBYDKUAZ-UHFFFAOYSA-N
XLogP2.68
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol
CID 91165230
[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamic acid
CID 67296637
[3-[3-(cyclohexylsulfonylamino)phenyl]-3-hydroxypropyl]carbamic acid
CID 67296705
[3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid
CID 67296417
[3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid
CID 90404964
[3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid
CID 90405693
3-cyclopentyl-N-(3-hydroxy-3-phenylpropyl)-2-methylpropanamide
CID 111471964
N-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]cyclopentanecarboxamide
CID 100695751
[3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid
CID 67296701
2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol
CID 143954812
1-(cyclopentylmethylsulfinyl)-3-propylbenzene
CID 68641839
tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
CID 86641455

Frequently Asked Questions

What is the IUPAC name of [3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid?
The IUPAC name of [3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid (CID 67130320) is [3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid.
What is the SMILES notation for [3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid?
The canonical SMILES for [3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid is O=C(O)NCCC(O)c1cccc(S(=O)CC2CCCC2)c1.
What is the InChIKey of [3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid?
The InChIKey is XWCQEGZBYDKUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c18-15(8-9-17-16(19)20)13-6-3-7-14(10-13)22(21)11-12-4-1-2-5-12/h3,6-7,10,12,15,17-18H,1-2,4-5,8-9,11H2,(H,19,20).
What are the key properties of [3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid?
[3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid has a molecular weight of 325.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(cyclopentylmethylsulfinyl)phenyl]-3-hydroxypropyl]carbamic acid is sourced from PubChem (CID 67130320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).