(1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine

C10H16BrNS2 — CID 170266106

IUPAC(1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine
SMILESC[C@H](NSC(C)(C)C)c1cc(Br)cs1
InChIInChI=1S/C10H16BrNS2/c1-7(12-14-10(2,3)4)9-5-8(11)6-13-9/h5-7,12H,1-4H3/t7-/m0/s1
InChIKeyDPONBMGVIPOOPX-ZETCQYMHSA-N
MW294.28 g/mol
LogP4.61
Rot. Bonds3

About (1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine

(1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine (PubChem CID 170266106) has the molecular formula C10H16BrNS2 and a molecular weight of 294.28 g/mol. Its IUPAC name is (1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine
PubChem CID170266106
Molecular FormulaC10H16BrNS2
Molecular Weight294.28 g/mol
Exact Mass292.99
IUPAC Name(1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine
SMILESC[C@H](NSC(C)(C)C)c1cc(Br)cs1
InChIInChI=1S/C10H16BrNS2/c1-7(12-14-10(2,3)4)9-5-8(11)6-13-9/h5-7,12H,1-4H3/t7-/m0/s1
InChIKeyDPONBMGVIPOOPX-ZETCQYMHSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine?
The IUPAC name of (1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine (CID 170266106) is (1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine.
What is the SMILES notation for (1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine?
The canonical SMILES for (1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine is C[C@H](NSC(C)(C)C)c1cc(Br)cs1.
What is the InChIKey of (1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine?
The InChIKey is DPONBMGVIPOOPX-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16BrNS2/c1-7(12-14-10(2,3)4)9-5-8(11)6-13-9/h5-7,12H,1-4H3/t7-/m0/s1.
What are the key properties of (1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine?
(1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine has a molecular weight of 294.28 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromothiophen-2-yl)-N-tert-butylsulfanylethanamine is sourced from PubChem (CID 170266106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).