(2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol

C12H26N2S — CID 58721634

IUPAC(2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol
SMILESCC(C)CCN1CCN(C[C@H](C)S)CC1
InChIInChI=1S/C12H26N2S/c1-11(2)4-5-13-6-8-14(9-7-13)10-12(3)15/h11-12,15H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyIFLNGKIVDMTRLG-LBPRGKRZSA-N
MW230.42 g/mol
LogP1.97
Rot. Bonds5

About (2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol

(2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol (PubChem CID 58721634) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is (2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol.

Molecular Properties

Compound Name(2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol
PubChem CID58721634
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name(2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol
SMILESCC(C)CCN1CCN(C[C@H](C)S)CC1
InChIInChI=1S/C12H26N2S/c1-11(2)4-5-13-6-8-14(9-7-13)10-12(3)15/h11-12,15H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyIFLNGKIVDMTRLG-LBPRGKRZSA-N
XLogP1.97
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol
CID 58721625
1-iodo-4-(3-methylbutyl)piperazine
CID 166948884
methane;1-(3-methylbutyl)pyrrolidine
CID 143832561
1-(4-methylpentyl)-4-(2-methylpropyl)piperazine
CID 21131473
1-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-4-(2-methylpropyl)piperazine
CID 167538514
N,N-dimethyl-2-[4-(3-methylbutyl)piperazin-1-yl]ethanamine
CID 164595282
3-[4-(3-methylbutyl)piperazin-1-yl]propanal
CID 164535551
ethane;1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 155574433
5-[4-(3-methylbutyl)piperazin-1-yl]pentan-1-ol
CID 110923815
2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134517440
4,4-difluoro-1-(3-methylbutyl)piperidine
CID 20811830
ethane;4-(3-methylbutyl)thiomorpholine
CID 163260458

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol?
The IUPAC name of (2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol (CID 58721634) is (2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol.
What is the SMILES notation for (2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol?
The canonical SMILES for (2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol is CC(C)CCN1CCN(C[C@H](C)S)CC1.
What is the InChIKey of (2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol?
The InChIKey is IFLNGKIVDMTRLG-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H26N2S/c1-11(2)4-5-13-6-8-14(9-7-13)10-12(3)15/h11-12,15H,4-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol?
(2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol has a molecular weight of 230.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-methylbutyl)piperazin-1-yl]propane-2-thiol is sourced from PubChem (CID 58721634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).