tert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate

C16H18ClNO2S2 — CID 138973199

IUPACtert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Sc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C16H18ClNO2S2/c1-16(2,3)20-15(19)18-14(13-5-4-10-21-13)22-12-8-6-11(17)7-9-12/h4-10,14H,1-3H3,(H,18,19)/t14-/m1/s1
InChIKeyVVBURMJXTNAZRM-CQSZACIVSA-N
MW355.91 g/mol
LogP5.72
Rot. Bonds4

About tert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate

tert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate (PubChem CID 138973199) has the molecular formula C16H18ClNO2S2 and a molecular weight of 355.91 g/mol. Its IUPAC name is tert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate
PubChem CID138973199
Molecular FormulaC16H18ClNO2S2
Molecular Weight355.91 g/mol
Exact Mass355.05
IUPAC Nametert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Sc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C16H18ClNO2S2/c1-16(2,3)20-15(19)18-14(13-5-4-10-21-13)22-12-8-6-11(17)7-9-12/h4-10,14H,1-3H3,(H,18,19)/t14-/m1/s1
InChIKeyVVBURMJXTNAZRM-CQSZACIVSA-N
XLogP5.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.91
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate (CID 138973199) is tert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate is CC(C)(C)OC(=O)N[C@H](Sc1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of tert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate?
The InChIKey is VVBURMJXTNAZRM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18ClNO2S2/c1-16(2,3)20-15(19)18-14(13-5-4-10-21-13)22-12-8-6-11(17)7-9-12/h4-10,14H,1-3H3,(H,18,19)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate?
tert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate has a molecular weight of 355.91 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-(4-chlorophenyl)sulfanyl-thiophen-2-ylmethyl]carbamate is sourced from PubChem (CID 138973199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).